2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid

C15H20N2O3 — CID 61403916

IUPAC2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
SMILESCNCC1CCCN(C(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H20N2O3/c1-16-9-11-5-4-8-17(10-11)14(18)12-6-2-3-7-13(12)15(19)20/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyXVUKZGUWXIFOGI-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.46
Rot. Bonds4

About 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid

2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid (PubChem CID 61403916) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
PubChem CID61403916
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
SMILESCNCC1CCCN(C(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H20N2O3/c1-16-9-11-5-4-8-17(10-11)14(18)12-6-2-3-7-13(12)15(19)20/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyXVUKZGUWXIFOGI-UHFFFAOYSA-N
XLogP1.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107024092
(2-anilinophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395281
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
(4-fluorophenyl)-[2-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanone
CID 124687008
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119398089
[3-(methylaminomethyl)piperidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119396946
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
N-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]ethanesulfonamide
CID 119398279
4-[(3R)-3-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 124684521
2-(3-aminopiperidine-1-carbonyl)benzoic acid
CID 61403703
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid (CID 61403916) is 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid is CNCC1CCCN(C(=O)c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid?
The InChIKey is XVUKZGUWXIFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16-9-11-5-4-8-17(10-11)14(18)12-6-2-3-7-13(12)15(19)20/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid?
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 61403916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).